ethyl 2-methyl-3-methyliminopentanoate

C9H17NO2 — CID 56980856

IUPACethyl 2-methyl-3-methyliminopentanoate
SMILESCCOC(=O)C(C)/C(CC)=N/C
InChIInChI=1S/C9H17NO2/c1-5-8(10-4)7(3)9(11)12-6-2/h7H,5-6H2,1-4H3/b10-8+
InChIKeyPXWVMHJJXLJNQO-CSKARUKUSA-N
MW171.24 g/mol
LogP1.67
Rot. Bonds4

About ethyl 2-methyl-3-methyliminopentanoate

ethyl 2-methyl-3-methyliminopentanoate (PubChem CID 56980856) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2-methyl-3-methyliminopentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-methyliminopentanoate
PubChem CID56980856
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2-methyl-3-methyliminopentanoate
SMILESCCOC(=O)C(C)/C(CC)=N/C
InChIInChI=1S/C9H17NO2/c1-5-8(10-4)7(3)9(11)12-6-2/h7H,5-6H2,1-4H3/b10-8+
InChIKeyPXWVMHJJXLJNQO-CSKARUKUSA-N
XLogP1.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-3-methyliminobutanoate
CID 12399141
Ethyl 2-methyliminocyclopentane-1-carboxylate
CID 12399146
Pentyl 3-butyliminobutanoate
CID 19796778
Ethyl 3-imino-4-methylpentanoate
CID 21426789
Ethyl 3-methyliminohexanoate
CID 54278304
Ethyl 3-imino-2-methylpentanoate
CID 54308795
Ethyl 3-(2-methylpropylimino)butanoate
CID 54534452
Propan-2-yl 3-imino-4-methylpentanoate
CID 56980563
Ethyl 3-carbamoylimino-2-methylpentanoate
CID 57039700
Ethyl 3-imino-2,4,4-trimethylpentanoate
CID 57046938
2,2-Dimethylpropyl 3-methyl-2-methyliminobutanoate
CID 57056842
Ethyl 3-cyanoimino-2,4-dimethylpentanoate
CID 57066416

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-methyliminopentanoate?
The IUPAC name of ethyl 2-methyl-3-methyliminopentanoate (CID 56980856) is ethyl 2-methyl-3-methyliminopentanoate.
What is the SMILES notation for ethyl 2-methyl-3-methyliminopentanoate?
The canonical SMILES for ethyl 2-methyl-3-methyliminopentanoate is CCOC(=O)C(C)/C(CC)=N/C.
What is the InChIKey of ethyl 2-methyl-3-methyliminopentanoate?
The InChIKey is PXWVMHJJXLJNQO-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-8(10-4)7(3)9(11)12-6-2/h7H,5-6H2,1-4H3/b10-8+.
What are the key properties of ethyl 2-methyl-3-methyliminopentanoate?
ethyl 2-methyl-3-methyliminopentanoate has a molecular weight of 171.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-methyliminopentanoate is sourced from PubChem (CID 56980856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).